Search results for "Stability"
showing 10 items of 3085 documents
Experimental and Theoretical Study of Bi2O2Se Under Compression
2018
[EN] We report a joint experimental and theoretical study of the structural, vibrational, elastic, optical, and electronic properties of the layered high-mobility semiconductor Bi2O2Se at high pressure. A good agreement between experiments and ab initio calculations is observed for the equation of state, the pressure coefficients of the Raman-active modes and the bandgap of the material. In particular, a detailed description of the vibrational properties is provided. Unlike other Sillen-type compounds which undergo a tetragonal to collapsed tetragonal pressure-induced phase transition at relatively low pressures, Bi2O2Se shows a remarkable structural stability up to 30 GPa; however, our res…
Probing the thermal stability and the decomposition mechanism of a magnesium-fullerene polymer via X-ray Raman spectroscopy, X-ray diffraction and mo…
2016
International audience; We report the microscopic view of the thermal structural stability of the magnesium intercalated fullerene polymer Mg2C60. With the application of X-ray Raman spectroscopy and X-ray diffraction, we study in detail the decomposition pathways of the polymer system upon annealing at temperatures between 300 and 700 degrees C. We show that there are at least two energy scales involved in the decomposition reaction. Intermolecular carbon bonds, which are responsible for the formation of a 2D fullerene polymer, are broken with a relatively modest thermal energy, while the long-range order of the original polymer remains intact. With an increased thermal energy, the crystal…
Increasing the Templating Effect on a Bulk Insulator Surface: From a Kinetically Trapped to a Thermodynamically More Stable Structure
2016
Molecular self-assembly, governed by the subtle balance between intermolecular and molecule- surface interactions, is generally associated with the thermodynamic ground state, while the competition between kinetics and thermodynamics during its formation is often neglected. Here, we present a simple model system of a benzoic acid derivative on a bulk insulator surface. Combining high-resolution non-contact atomic force microscopy experiments and density functional theory, we characterize the structure and the thermodynamic stability of a set of temperature-dependent molecular phases formed by 2,5-dihydroxybenzoic acid molecules, self- assembled on the insulating calcite (10.4) surface. We d…
High-pressure polymorphs of gadolinium orthovanadate: X-ray diffraction, Raman spectroscopy, and ab initio calculations
2019
We present a study of the different high-pressure polymorphs of $\mathrm{GdV}{\mathrm{O}}_{4}$ and its stability. Powder x-ray diffraction and Raman experiments show a phase transition from a zircon- to a scheelite-type structure taking place at 6.8(4) GPa. Ab initio density functional theory calculations support this conclusion. The equations of state of these two phases are reported. In addition, we studied the pressure evolution of the Raman modes for the zircon and scheelite phases, showing good agreement between calculations and experiments. For the sake of completeness, we performed optical-absorption measurements up to 16 GPa, showing a band-gap collapse at the transition point. Beyo…
ScVO4 under non-hydrostatic compression:a new metastable polymorph
2016
Ustedes se ocupan e ver si se puede hacer de acceso público. Podria buscra el preprint al ser algo reciente. Se estudia el comportamiento bajo alta presión del vanadato de scandio, ScVO4, bajo compresión no hidrostática. El estudio se realiza mediante difracción de rayos X en polvo usando radiación sincrotrón. Se detecta una transición no reversible desde la fase zircon a la fase fergusonita alrededor de 6 GPa con una discontinuidad en el volumen de un 10%. La fase fergusonota se puede recuperar como metaestable confirmandose mediante XRD. Las simulaciones ab intio confirman los resultados experimentales. Las propiedades ópticas y la propiedades vibracionales de la fase fergusonita son disc…
Thermochromic Meltable Materials with Reverse Spin Transition Controlled by Chemical Design
2020
International audience; We report a series of meltable FeII complexes, which, depending on the length of aliphatic chains, display abrupt forward low‐spin to high‐spin transition or unprecedented melting‐triggered reverse high‐spin to low‐spin transition on temperature rise. The reverse spin transition is perfectly reproducible on thermal cycling and the obtained materials are easily processable in the form of thin film owing to their soft‐matter nature. We found that the discovered approach represents a potentially generalizable new avenue to control both the location in temperature and the direction of the spin transition in meltable compounds.
Phase Transitions in Na1/2Bi1/2TiO3-SrTiO3-PbTiO3Solid Solutions
2010
All sequential steps of transfer from relaxor to normal ferroelectric phase transition are found in Na1/2Bi1/2TiO3-SrTiO3-PbTiO3 if concentration of PbTiO3 increases. The relaxor properties in Na1/2Bi1/2TiO3-SrTiO3-PbTiO3 solid solutions are described by the power law and Vogel-Fulcher relationship. Concentration dependence of the relevant parameters is discussed. Stability of relaxor and ferroelectric phases is discussed by analyzing behaviour of critical electric fields.
Lattice dynamics ofYVO4at high pressures
2010
We report an experimental and theoretical lattice-dynamics study of yttrium orthovanadate $({\text{YVO}}_{4})$ up to 33 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the zircon phase are observed up to 7.5 GPa, where the onset of an irreversible zircon-to-scheelite phase transition is detected, and Raman-active modes in the scheelite structure are observed up to 20 GPa, where a reversible second-order phase transition occurs. Our ab initio total-energy calculations support that the second-order phase transition in ${\text{YVO}}_{4}$ is from the scheelite to the monoclinic M-fergusonite structure. The M-fergusonite structure remains u…
Intrinsic stability of quasicrystals under the generation of Frenkel pairs
2015
Under irradiation metastable quasicrystals undergo a phase transition to an amorphous state. This transition can be reversed by annealing. As in normal crystalline materials the phase transition is considered to be triggered by generation and recombination of vacancies and interstitial atoms (Frenkel pairs). We have classified the possible Frenkel defects in a metastable monatomic quasicrystal with respect to geometric and energetic properties. With numerical simulation we have studied the behaviour of the quasicrystal under a load of Frenkel defects for various defect concentrations. We find three ranges of behaviour: up to 5% defects per atom the structure remains icosahedral, in a middle…
Phase Behavior and Microscopic Transport Processes in Binary Metallic Alloys: Computer Simulation Studies
2009
In a binary liquid mixture, different kinds of phase transitions can occur that are associated with various mass transport phenomena in the liquid. First, there is the possibility that the liquid undergoes a liquid-liquid demixing transition [1]. Near the critical point of this transition, a slowing down of dynamic properties is observed which is characterized, e.g., by a vanishing interdiffusion coefficient at the critical point [2, 3]. Another possible phase transition is a first-order transition of the liquid into a crystalline structure. In this case, crystal nucleation and growth are limited by the diffusive transport in the liquid [1, 4]. In a binary liquid, crystal nucleation process…